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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C2H2+ (acetylene cation)

2009091E

PBEPBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8372768     -77.2512474     0.4139706     0.0000000 77.2512474
cm-1   5489.0     5706.0     -217.0      
eV -2090.849 0.681 -2090.168 -2102.113 0.707 -2101.406 11.265 -0.027 11.238 0.000 2102.113
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).